#METABOLOMICS WORKBENCH nemkovt_20220112_091932 DATATRACK_ID:3033 STUDY_ID:ST002058 ANALYSIS_ID:AN003351 PROJECT_ID:PR001303
VERSION             	1
CREATED_ON             	January 12, 2022, 12:50 pm
#PROJECT
PR:PROJECT_TITLE                 	Unchecked oxidative stress is an insurmountable barrier for tumour cells that
PR:PROJECT_TITLE                 	disseminate to skeletal muscle
PR:PROJECT_SUMMARY               	Skeletal muscle has been recognized as an inhospitable site for disseminated
PR:PROJECT_SUMMARY               	tumour cells (DTCs) for decades, yet its antimetastatic nature has eluded a
PR:PROJECT_SUMMARY               	thorough mechanistic description. Here, we show that DTCs traffic to and persist
PR:PROJECT_SUMMARY               	within skeletal muscle, raising the question as to how this tissue suppresses
PR:PROJECT_SUMMARY               	colonization. We employed mouse and organotypic culture models along with
PR:PROJECT_SUMMARY               	metabolomic profiling and ultimately find that oxidative stress is a principal
PR:PROJECT_SUMMARY               	suppressor of DTC proliferation in skeletal muscle. DTCs bypassed this oxidative
PR:PROJECT_SUMMARY               	constraint upon colonization of more fertile sites, but were unable to in
PR:PROJECT_SUMMARY               	muscle. Functional studies demonstrated that disrupting redox homeostasis via
PR:PROJECT_SUMMARY               	chemogenetic induction of reactive oxygen species slowed proliferation in lung.
PR:PROJECT_SUMMARY               	Conversely, enhancing antioxidant potential of tumour cells via ectopic
PR:PROJECT_SUMMARY               	expression of catalase allowed robust colonization of skeletal muscle. These
PR:PROJECT_SUMMARY               	findings reveal a profound metabolic bottleneck imposed on DTCs and sustained by
PR:PROJECT_SUMMARY               	skeletal muscle. Understanding this biology could reveal novel DTC
PR:PROJECT_SUMMARY               	vulnerabilities.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LAST_NAME                     	Nemkov
PR:FIRST_NAME                    	Travis
PR:ADDRESS                       	12801 E 17th Avenue, RC-1 South, Rm 9403G, Aurora, CO, 80045, USA
PR:EMAIL                         	travis.nemkov@cuanschutz.edu
PR:PHONE                         	303-724-3253
#STUDY
ST:STUDY_TITLE                   	Muscle/Lung/Tumor metabolomics
ST:STUDY_SUMMARY                 	Skeletal muscle (SkM, tibialis anterior and upper arm) and lung samples analyzed
ST:STUDY_SUMMARY                 	by LC-MS metabolomics. These tissue types are analyzed as healthy control,
ST:STUDY_SUMMARY                 	Mcherry+ tumor, or adjacent tissue.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Nemkov
ST:FIRST_NAME                    	Travis
ST:ADDRESS                       	12801 East 17th Ave. Research 1 South Rm 9121 Aurora CO 80045
ST:EMAIL                         	travis.nemkov@cuanschutz.edu
ST:PHONE                         	303-724-3253
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	4T1-1	4T1-1_R7-	Tissue:Tibialis_anterior | Treatment:Tumor	RAW_FILE_NAME=4T1-1_R7-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-15	4T1-15_R11-	Tissue:Tibialis_anterior | Treatment:Tumor	RAW_FILE_NAME=4T1-15_R11-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-19	4T1-19_R15-	Tissue:Upper_Arm_SkM | Treatment:Tumor	RAW_FILE_NAME=4T1-19_R15-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-27	4T1-27_R18-	Tissue:Upper_Arm_SkM | Treatment:Tumor	RAW_FILE_NAME=4T1-27_R18-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-1	CTL-1_R23-	Tissue:Tibialis_anterior | Treatment:Control	RAW_FILE_NAME=CTL-1_R23-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-5	CTL-5_R2-	Tissue:Tibialis_anterior | Treatment:Control	RAW_FILE_NAME=CTL-5_R2-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-9	CTL-9_R1-	Tissue:Tibialis_anterior | Treatment:Control	RAW_FILE_NAME=CTL-9_R1-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-3	CTL-3_R6-	Tissue:Upper_Arm_SkM | Treatment:Control	RAW_FILE_NAME=CTL-3_R6-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-7	CTL-7_R3-	Tissue:Upper_Arm_SkM | Treatment:Control	RAW_FILE_NAME=CTL-7_R3-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-11	CTL-11_R21-	Tissue:Upper_Arm_SkM | Treatment:Control	RAW_FILE_NAME=CTL-11_R21-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-17	4T1-17_R4-	Tissue:Lung | Treatment:Tumor	RAW_FILE_NAME=4T1-17_R4-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-21	4T1-21_R22-	Tissue:Lung | Treatment:Tumor	RAW_FILE_NAME=4T1-21_R22-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-25	4T1-25_R16-	Tissue:Lung | Treatment:Tumor	RAW_FILE_NAME=4T1-25_R16-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-4	CTL-4_R20-	Tissue:Lung | Treatment:Control	RAW_FILE_NAME=CTL-4_R20-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-8	CTL-8_R13-	Tissue:Lung | Treatment:Control	RAW_FILE_NAME=CTL-8_R13-.raw
SUBJECT_SAMPLE_FACTORS           	CTL-12	CTL-12_R14-	Tissue:Lung | Treatment:Control	RAW_FILE_NAME=CTL-12_R14-.raw
SUBJECT_SAMPLE_FACTORS           	4T1-1	4T1-1_R7+	Tissue:Tibialis_anterior | Treatment:Tumor	RAW_FILE_NAME=4T1-1_R7+.raw
SUBJECT_SAMPLE_FACTORS           	4T1-15	4T1-15_R11+	Tissue:Tibialis_anterior | Treatment:Tumor	RAW_FILE_NAME=4T1-15_R11+.raw
SUBJECT_SAMPLE_FACTORS           	4T1-19	4T1-19_R15+	Tissue:Upper_Arm_SkM | Treatment:Tumor	RAW_FILE_NAME=4T1-19_R15+.raw
SUBJECT_SAMPLE_FACTORS           	4T1-27	4T1-27_R18+	Tissue:Upper_Arm_SkM | Treatment:Tumor	RAW_FILE_NAME=4T1-27_R18+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-1	CTL-1_R23+	Tissue:Tibialis_anterior | Treatment:Control	RAW_FILE_NAME=CTL-1_R23+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-5	CTL-5_R2+	Tissue:Tibialis_anterior | Treatment:Control	RAW_FILE_NAME=CTL-5_R2+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-9	CTL-9_R1+	Tissue:Tibialis_anterior | Treatment:Control	RAW_FILE_NAME=CTL-9_R1+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-3	CTL-3_R6+	Tissue:Upper_Arm_SkM | Treatment:Control	RAW_FILE_NAME=CTL-3_R6+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-7	CTL-7_R3+	Tissue:Upper_Arm_SkM | Treatment:Control	RAW_FILE_NAME=CTL-7_R3+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-11	CTL-11_R21+	Tissue:Upper_Arm_SkM | Treatment:Control	RAW_FILE_NAME=CTL-11_R21+.raw
SUBJECT_SAMPLE_FACTORS           	4T1-17	4T1-17_R4+	Tissue:Lung | Treatment:Tumor	RAW_FILE_NAME=4T1-17_R4+.raw
SUBJECT_SAMPLE_FACTORS           	4T1-21	4T1-21_R22+	Tissue:Lung | Treatment:Tumor	RAW_FILE_NAME=4T1-21_R22+.raw
SUBJECT_SAMPLE_FACTORS           	4T1-25	4T1-25_R16+	Tissue:Lung | Treatment:Tumor	RAW_FILE_NAME=4T1-25_R16+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-4	CTL-4_R20+	Tissue:Lung | Treatment:Control	RAW_FILE_NAME=CTL-4_R20+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-8	CTL-8_R13+	Tissue:Lung | Treatment:Control	RAW_FILE_NAME=CTL-8_R13+.raw
SUBJECT_SAMPLE_FACTORS           	CTL-12	CTL-12_R14+	Tissue:Lung | Treatment:Control	RAW_FILE_NAME=CTL-12_R14+.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Lung and skeletal muscle (TA and bulk muscles from the upper arm) were collected
CO:COLLECTION_SUMMARY            	upon necropsy and imaged for mCherry+ 4T1-SkM lesions (Zeiss AxioZoom). Once a
CO:COLLECTION_SUMMARY            	mCherry+ lesion was identified, the region was excised, leaving as little tissue
CO:COLLECTION_SUMMARY            	margins as possible. The sample was weighed and then flash frozen using LN2.
CO:COLLECTION_SUMMARY            	Healthy lung and skeletal muscle samples were collected through the same
CO:COLLECTION_SUMMARY            	process, without the mCherry imaging step. 4T1-parental and 4T1-SkM cells were
CO:COLLECTION_SUMMARY            	plated in 6-well plates at an initial density of 50,000 cells/well and collected
CO:COLLECTION_SUMMARY            	48h later (final density ~275,000 cells/well). Wells were washed twice with 1x
CO:COLLECTION_SUMMARY            	PBS and cells were scraped into 1.5 mL microcentrifuge tubes and spun at 16,000
CO:COLLECTION_SUMMARY            	x g for 3 minutes. Samples were then flash frozen and stored at -80°C until
CO:COLLECTION_SUMMARY            	ready to process.
CO:SAMPLE_TYPE                   	Lung
#TREATMENT
TR:TREATMENT_SUMMARY             	Lung and skeletal muscle (TA and bulk muscles from the upper arm) were collected
TR:TREATMENT_SUMMARY             	upon necropsy and imaged for mCherry+ 4T1-SkM lesions (Zeiss AxioZoom). Once a
TR:TREATMENT_SUMMARY             	mCherry+ lesion was identified, the region was excised, leaving as little tissue
TR:TREATMENT_SUMMARY             	margins as possible. The sample was weighed and then flash frozen using LN2.
TR:TREATMENT_SUMMARY             	Healthy lung and skeletal muscle samples were collected through the same
TR:TREATMENT_SUMMARY             	process, without the mCherry imaging step. 4T1-parental and 4T1-SkM cells were
TR:TREATMENT_SUMMARY             	plated in 6-well plates at an initial density of 50,000 cells/well and collected
TR:TREATMENT_SUMMARY             	48h later (final density ~275,000 cells/well). Wells were washed twice with 1x
TR:TREATMENT_SUMMARY             	PBS and cells were scraped into 1.5 mL microcentrifuge tubes and spun at 16,000
TR:TREATMENT_SUMMARY             	x g for 3 minutes. Samples were then flash frozen and stored at -80°C until
TR:TREATMENT_SUMMARY             	ready to process.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Prior to LC-MS analysis, tissue samples were weighed and resuspended in
SP:SAMPLEPREP_SUMMARY            	pre-chilled (-20°C) methanol:acetonitrile:water (5:3:2, v:v) to a final
SP:SAMPLEPREP_SUMMARY            	concentration of 30 mg/ml, cell samples were placed on ice and re-suspended with
SP:SAMPLEPREP_SUMMARY            	methanol:acetonitrile:water (5:3:2, v:v) at a concentration of 2x106 cells/mL,
SP:SAMPLEPREP_SUMMARY            	and media samples were extracted with the same solution at a dilution of 1:25
SP:SAMPLEPREP_SUMMARY            	(v/v). Suspensions were vortexed continuously for 30 min at 4°C. Insoluble
SP:SAMPLEPREP_SUMMARY            	material was removed by centrifugation at 18,000 g for 10 min at 4°C and
SP:SAMPLEPREP_SUMMARY            	supernatants were isolated for metabolomics analysis by UHPLC-MS. Analyses were
SP:SAMPLEPREP_SUMMARY            	performed as previously published85,86. Injection volumes for tissue, cell, and
SP:SAMPLEPREP_SUMMARY            	media extracts were 2 L, 10 L, and 10L, respectively. The analytical
SP:SAMPLEPREP_SUMMARY            	platform employs a Vanquish UHPLC system (ThermoFisher) coupled online to a Q
SP:SAMPLEPREP_SUMMARY            	Exactive mass spectrometer (ThermoFisher). Samples were resolved over a Kinetex
SP:SAMPLEPREP_SUMMARY            	C18 column, 2.1 x 150 mm, 1.7 m particle size (Phenomenex, Torrance, CA)
SP:SAMPLEPREP_SUMMARY            	equipped with a guard column (SecurityGuardTM Ultracartridge – UHPLC C18 for
SP:SAMPLEPREP_SUMMARY            	2.1 mm ID Columns – AJO-8782 – Phenomenex, Torrance, CA) using an aqueous
SP:SAMPLEPREP_SUMMARY            	phase (A) of water and 0.1% formic acid and a mobile phase (B) of acetonitrile
SP:SAMPLEPREP_SUMMARY            	and 0.1% formic acid for positive ion polarity mode, and an aqueous phase (A) of
SP:SAMPLEPREP_SUMMARY            	water:acetonitrile (95:5) with 1 mM ammonium acetate, and a mobile phase (B) of
SP:SAMPLEPREP_SUMMARY            	acetonitrile:water (95:5) with 1 mM ammonium acetate for negative ion polarity
SP:SAMPLEPREP_SUMMARY            	mode. Samples were eluted from the column using either an isocratic elution of
SP:SAMPLEPREP_SUMMARY            	5% B flowed at 250 L/min and 25°C or a gradient from 5% to 95% B over 1 min,
SP:SAMPLEPREP_SUMMARY            	followed by an isocratic hold at 95% B for 2 min, flowed at 400 L/min and
SP:SAMPLEPREP_SUMMARY            	45°C. The Q Exactive mass spectrometer (ThermoFisher) was operated
SP:SAMPLEPREP_SUMMARY            	independently in positive or negative ion mode, scanning in Full MS mode (2
SP:SAMPLEPREP_SUMMARY            	scans) from 60 to 900 m/z at 70,000 resolution, with 4 kV spray voltage, 45
SP:SAMPLEPREP_SUMMARY            	sheath gas, 15 auxiliary gas. Calibration was performed prior to analysis using
SP:SAMPLEPREP_SUMMARY            	the PierceTM Positive and Negative Ion Calibration Solutions (ThermoFisher).
SP:SAMPLEPREP_SUMMARY            	Acquired data was then converted from raw to mzXML file format using Mass Matrix
SP:SAMPLEPREP_SUMMARY            	(Cleveland, OH). Samples were analyzed in randomized order with a technical
SP:SAMPLEPREP_SUMMARY            	mixture injected periodically through analysis to qualify instrument
SP:SAMPLEPREP_SUMMARY            	performance. Metabolite assignments, isotopologue distributions, and correction
SP:SAMPLEPREP_SUMMARY            	for expected natural abundances of deuterium, 13C, and 15N isotopes were
SP:SAMPLEPREP_SUMMARY            	performed using MAVEN (Princeton, NJ)92.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	QExactive
CH:COLUMN_NAME                   	Kinetex C18 2.1x100
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The Q Exactive mass spectrometer (ThermoFisher) was operated independently in
MS:MS_COMMENTS                   	positive or negative ion mode, scanning in Full MS mode (2 scans) from 60 to
MS:MS_COMMENTS                   	900 m/z at 70,000 resolution, with 4 kV spray voltage, 45 sheath gas, 15
MS:MS_COMMENTS                   	auxiliary gas. Calibration was performed prior to analysis using the PierceTM
MS:MS_COMMENTS                   	Positive and Negative Ion Calibration Solutions (ThermoFisher). Acquired data
MS:MS_COMMENTS                   	was then converted from raw to mzXML file format using Mass Matrix (Cleveland,
MS:MS_COMMENTS                   	OH). Samples were analyzed in randomized order with a technical mixture injected
MS:MS_COMMENTS                   	periodically through analysis to qualify instrument performance. Metabolite
MS:MS_COMMENTS                   	assignments, isotopologue distributions, and correction for expected natural
MS:MS_COMMENTS                   	abundances of deuterium, 13C, and 15N isotopes were performed using MAVEN
MS:MS_COMMENTS                   	(Princeton, NJ)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	4T1-1_R7-	4T1-15_R11-	4T1-19_R15-	4T1-27_R18-	CTL-1_R23-	CTL-5_R2-	CTL-9_R1-	CTL-3_R6-	CTL-7_R3-	CTL-11_R21-	4T1-17_R4-	4T1-21_R22-	4T1-25_R16-	CTL-4_R20-	CTL-8_R13-	CTL-12_R14-
Factors	Tissue:Tibialis_anterior | Treatment:Tumor	Tissue:Tibialis_anterior | Treatment:Tumor	Tissue:Upper_Arm_SkM | Treatment:Tumor	Tissue:Upper_Arm_SkM | Treatment:Tumor	Tissue:Tibialis_anterior | Treatment:Control	Tissue:Tibialis_anterior | Treatment:Control	Tissue:Tibialis_anterior | Treatment:Control	Tissue:Upper_Arm_SkM | Treatment:Control	Tissue:Upper_Arm_SkM | Treatment:Control	Tissue:Upper_Arm_SkM | Treatment:Control	Tissue:Lung | Treatment:Tumor	Tissue:Lung | Treatment:Tumor	Tissue:Lung | Treatment:Tumor	Tissue:Lung | Treatment:Control	Tissue:Lung | Treatment:Control	Tissue:Lung | Treatment:Control
ATP	1.19E+06	5.37E+06	1.96E+05	7.08E+05	2.67E+05	1.64E+05	1.47E+05	7.35E+05	4.83E+05	4.33E+05	3.13E+04	5.60E+04	9.94E+04	9.36E+04	4.26E+04	1.14E+05
ADP	3.00E+06	2.67E+06	1.35E+06	1.38E+06	1.24E+06	1.11E+06	8.51E+05	6.47E+05	4.40E+05	1.07E+06	6.90E+05	4.73E+05	6.80E+05	5.73E+05	4.31E+05	4.89E+05
GTP	1.25E+04	3.32E+04	0.00E+00	6.85E+03	8.42E+03	0.00E+00	0.00E+00	3.53E+03	3.92E+03	8.53E+03	0.00E+00	0.00E+00	0.00E+00	5.68E+03	0.00E+00	0.00E+00
GDP	6.02E+04	4.11E+04	2.63E+04	5.64E+04	2.17E+04	1.53E+04	1.14E+04	2.00E+04	2.49E+03	1.19E+04	5.75E+04	7.69E+04	4.69E+04	8.98E+04	1.85E+04	4.56E+04
CTP	7.56E+04	6.93E+04	1.05E+04	1.99E+04	1.16E+04	1.10E+04	0.00E+00	2.30E+04	2.54E+04	2.09E+04	0.00E+00	9.90E+03	0.00E+00	2.55E+03	0.00E+00	1.10E+04
CDP	5.24E+04	6.68E+04	4.11E+04	1.80E+04	1.38E+04	1.26E+04	2.45E+04	1.84E+04	4.03E+03	9.87E+03	4.80E+04	2.33E+04	2.43E+04	2.39E+04	3.90E+04	1.95E+04
UTP	3.54E+05	4.31E+05	6.29E+04	8.95E+04	6.47E+04	2.68E+04	2.82E+04	1.09E+05	9.54E+04	7.73E+04	4.74E+03	7.59E+03	6.05E+03	5.08E+03	0.00E+00	5.22E+03
UDP	3.93E+05	4.21E+05	5.88E+05	3.60E+05	7.92E+04	8.37E+04	5.30E+04	1.09E+05	8.69E+04	1.24E+05	9.03E+05	1.91E+06	1.54E+06	1.68E+06	1.09E+06	1.26E+06
ITP	4.57E+04	1.67E+04	6.99E+03	1.40E+05	2.79E+04	0.00E+00	2.88E+03	1.96E+04	2.53E+04	1.64E+04	0.00E+00	2.83E+04	2.82E+04	4.41E+04	4.67E+04	3.83E+04
IDP	2.33E+04	1.19E+04	9.15E+03	3.47E+04	4.01E+03	0.00E+00	1.71E+03	6.54E+03	1.15E+05	0.00E+00	1.02E+04	2.34E+04	1.36E+04	2.37E+04	1.66E+04	2.75E+03
3',5'-Cyclic AMP	8.94E+03	6.37E+03	2.64E+03	5.82E+03	3.77E+03	4.13E+03	5.40E+03	5.51E+03	5.50E+03	6.87E+03	8.29E+03	6.85E+03	5.40E+03	4.62E+03	5.29E+03	8.76E+03
2',3'-Cyclic CMP	2.03E+04	1.89E+04	1.63E+04	1.31E+04	1.45E+04	1.05E+04	1.30E+04	1.50E+04	1.40E+04	2.02E+04	2.01E+04	2.47E+04	1.69E+04	3.02E+04	2.73E+04	2.42E+04
5'-Phosphoribosyl-N-formylglycinamide	3.70E+03	1.63E+04	5.01E+03	1.94E+04	2.58E+04	2.04E+04	1.50E+04	2.99E+03	3.36E+03	2.91E+04	1.49E+04	0.00E+00	0.00E+00	7.64E+03	0.00E+00	1.45E+04
Pyridoxamine 5'-phosphate	7.50E+04	7.07E+04	1.26E+05	1.06E+05	3.57E+04	0.00E+00	1.13E+05	4.61E+04	0.00E+00	0.00E+00	2.33E+04	2.43E+04	3.61E+04	4.70E+04	4.68E+04	2.96E+04
Adenylosuccinic acid	4.66E+05	3.65E+05	9.84E+04	3.17E+05	1.65E+05	8.80E+04	3.46E+05	4.34E+05	2.58E+05	3.19E+05	3.29E+05	6.58E+05	1.86E+05	2.76E+05	1.75E+05	1.07E+05
UDP-glucose	1.07E+06	9.33E+05	1.05E+06	1.23E+06	3.51E+05	3.01E+05	2.82E+05	3.37E+05	3.49E+05	2.75E+05	2.06E+06	2.97E+06	2.06E+06	1.92E+06	1.13E+06	1.94E+06
ADP-D-ribose	7.43E+06	3.46E+06	4.31E+06	6.09E+06	4.13E+06	7.48E+06	9.51E+06	5.78E+06	5.55E+06	5.61E+06	3.41E+06	1.03E+06	2.01E+06	2.43E+06	2.19E+06	1.84E+06
Flavin mononucleotide	1.04E+05	6.71E+04	4.95E+04	4.33E+04	7.49E+04	1.04E+05	6.57E+04	8.45E+04	5.87E+04	6.54E+04	4.03E+04	2.98E+04	3.45E+04	3.06E+04	2.58E+04	2.47E+04
FAD	4.30E+05	1.85E+05	1.82E+05	1.81E+05	2.02E+05	3.07E+05	1.74E+05	1.86E+05	1.89E+05	1.56E+05	1.94E+05	1.36E+05	1.53E+05	1.27E+05	1.11E+05	1.31E+05
FADH2	3.43E+04	1.59E+04	1.36E+04	7.56E+03	1.82E+04	2.00E+04	1.54E+04	1.06E+04	1.44E+04	9.92E+03	1.55E+04	1.13E+04	1.07E+04	7.00E+03	6.44E+03	9.33E+03
NADP+	2.52E+04	9.38E+03	0.00E+00	6.63E+03	2.61E+03	0.00E+00	6.78E+03	7.08E+03	0.00E+00	9.51E+03	0.00E+00	1.80E+04	0.00E+00	2.23E+03	0.00E+00	0.00E+00
NAD+	5.68E+04	6.35E+04	0.00E+00	0.00E+00	2.52E+04	1.78E+04	2.94E+04	0.00E+00	3.61E+04	1.45E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00
Phosphate	9.33E+04	5.25E+05	2.50E+07	9.55E+05	1.17E+07	2.39E+05	2.77E+05	1.74E+04	7.65E+04	1.49E+07	8.50E+04	1.49E+07	6.65E+07	1.60E+07	3.06E+05	1.67E+07
Diphosphate	2.11E+07	2.25E+07	2.19E+07	2.68E+07	2.51E+07	2.73E+07	3.38E+07	3.09E+07	2.88E+07	3.50E+07	7.62E+06	8.21E+06	8.64E+06	9.26E+06	7.28E+06	8.37E+06
D-Glucose	1.62E+07	1.01E+07	7.94E+06	9.78E+06	5.94E+06	9.66E+06	8.41E+06	4.41E+06	7.57E+06	6.51E+06	7.13E+06	3.18E+06	3.81E+06	6.75E+06	1.08E+07	5.43E+06
D-Hexose-phosphate	5.82E+07	1.46E+07	2.58E+06	3.28E+07	1.71E+07	3.36E+07	1.66E+07	1.71E+07	3.61E+07	6.66E+06	6.59E+06	9.80E+06	9.66E+06	1.24E+07	1.16E+07	1.23E+07
D-Fructose 1-6-bisphosphate	1.15E+07	4.86E+06	3.55E+05	2.99E+06	1.90E+06	2.15E+06	5.27E+05	2.95E+06	5.18E+06	5.43E+05	1.49E+06	2.14E+06	1.77E+06	2.88E+06	2.12E+06	2.25E+06
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	8.87E+06	4.36E+06	6.62E+05	2.98E+06	3.03E+06	3.28E+06	1.54E+06	3.88E+06	5.83E+06	1.17E+06	2.46E+06	2.33E+06	2.39E+06	3.39E+06	3.15E+06	3.43E+06
1-3-Bisphosphoglycerate	0.00E+00	0.00E+00	0.00E+00	5.44E+03	0.00E+00	0.00E+00	0.00E+00	0.00E+00	3.00E+04	4.16E+03	0.00E+00	7.36E+03	2.31E+04	1.00E+05	4.58E+04	1.19E+05
2/3-Phospho-D-glycerate	6.10E+06	6.15E+06	3.68E+05	7.29E+06	5.51E+05	3.17E+06	2.00E+06	6.22E+06	1.13E+07	7.66E+06	8.73E+05	5.83E+05	1.13E+06	1.28E+06	1.16E+06	1.39E+06
Phosphoenolpyruvate	1.18E+06	3.52E+05	2.71E+05	7.84E+05	1.06E+05	4.35E+05	2.16E+05	2.46E+05	9.41E+05	3.28E+05	2.15E+05	1.59E+05	2.80E+05	1.22E+05	8.95E+04	1.42E+05
Pyruvate	1.85E+07	1.15E+07	9.17E+06	2.18E+07	2.42E+07	3.09E+07	1.73E+07	3.14E+07	2.63E+07	2.15E+07	2.15E+06	1.48E+06	2.07E+06	2.21E+06	1.31E+06	1.10E+06
Lactate	1.09E+09	4.64E+08	5.60E+08	8.97E+08	8.56E+08	9.47E+08	9.01E+08	8.00E+08	6.75E+08	6.61E+08	8.36E+07	6.76E+07	7.77E+07	2.82E+07	6.74E+07	3.07E+07
Maltose/Sucrose	1.54E+05	1.02E+05	3.30E+05	4.83E+05	1.95E+05	3.31E+05	1.69E+05	1.76E+05	2.18E+05	1.72E+05	2.77E+05	1.09E+05	1.68E+05	1.60E+05	2.13E+05	1.97E+05
Maltotriose	9.68E+04	2.18E+04	6.75E+04	9.97E+04	4.04E+04	1.26E+05	6.02E+04	4.41E+04	5.44E+04	3.20E+04	7.27E+04	1.56E+04	5.35E+04	3.24E+04	1.13E+04	1.47E+04
Mannitol/Sorbitol/Glucitol/Iditol	1.25E+06	6.36E+05	6.54E+05	1.15E+06	4.71E+05	6.59E+05	6.94E+05	3.59E+05	5.83E+05	5.88E+05	2.85E+05	9.04E+05	1.05E+06	2.93E+05	2.26E+05	2.72E+05
D-Ribose	3.52E+05	2.92E+05	3.43E+05	7.65E+05	2.15E+05	1.53E+05	2.07E+05	1.10E+05	1.19E+05	1.45E+05	1.76E+05	1.14E+05	1.12E+05	1.87E+05	2.40E+05	2.33E+05
D-Rhamnose	1.26E+05	1.67E+05	9.05E+04	6.33E+04	1.38E+05	1.45E+05	2.09E+05	1.07E+05	7.90E+04	1.68E+05	2.53E+04	3.27E+04	1.92E+04	7.99E+04	7.40E+04	3.98E+04
D-Arabitol/Xylitol/Ribitol	4.81E+05	3.71E+05	4.19E+05	7.19E+05	3.53E+05	3.71E+05	4.11E+05	2.08E+05	3.05E+05	3.36E+05	1.89E+05	2.50E+05	3.60E+05	1.68E+05	1.43E+05	2.17E+05
cis-Aconitate	5.70E+05	4.60E+05	5.74E+05	9.55E+05	3.58E+05	3.06E+05	4.22E+05	3.43E+05	2.79E+05	2.75E+05	2.55E+06	1.42E+06	1.38E+06	1.07E+06	1.23E+06	9.83E+05
Citrate	5.21E+06	4.35E+06	5.24E+06	6.71E+06	2.29E+06	3.46E+06	3.99E+06	2.20E+06	2.40E+06	2.43E+06	8.18E+06	4.92E+06	6.72E+06	1.09E+07	1.21E+07	1.09E+07
2-Oxoglutarate	1.77E+05	1.49E+05	9.40E+04	2.05E+05	2.60E+05	3.02E+05	2.36E+05	3.57E+05	2.45E+05	2.46E+05	2.22E+05	1.59E+05	1.32E+05	1.85E+05	2.40E+05	1.90E+05
2-Oxoglutaramate	5.39E+04	1.46E+04	4.18E+04	4.21E+04	6.28E+03	2.51E+03	5.05E+04	6.32E+04	3.59E+04	7.24E+04	5.47E+04	2.19E+04	3.26E+04	2.33E+04	4.94E+04	4.97E+04
Succinate	8.37E+06	1.40E+07	1.77E+06	2.52E+06	1.38E+06	4.42E+06	4.79E+06	3.64E+06	7.51E+06	4.79E+06	2.61E+06	1.40E+06	9.43E+05	1.31E+06	1.44E+06	4.75E+05
Fumarate	4.27E+06	4.29E+06	6.95E+06	6.99E+06	5.80E+06	6.17E+06	5.97E+06	6.82E+06	5.00E+06	4.39E+06	2.33E+06	2.79E+06	2.12E+06	2.38E+06	2.10E+06	1.53E+06
Malate	3.80E+07	2.99E+07	4.16E+07	5.99E+07	3.97E+07	4.53E+07	4.20E+07	3.61E+07	3.62E+07	3.28E+07	1.43E+07	2.37E+07	1.69E+07	1.22E+07	1.37E+07	1.31E+07
Oxaloacetate	2.40E+04	1.88E+04	1.29E+04	1.94E+04	1.43E+04	1.54E+04	2.31E+04	1.46E+04	7.55E+03	2.75E+03	9.72E+03	2.06E+04	2.94E+04	8.05E+04	5.01E+04	3.93E+04
2-Hydroxyglutarate	2.25E+05	3.52E+05	4.43E+05	3.63E+05	4.64E+05	4.01E+05	3.28E+05	3.78E+05	4.35E+05	2.86E+05	2.79E+05	4.93E+05	3.88E+05	3.63E+05	5.54E+05	4.52E+05
Itaconate	7.17E+05	2.64E+05	4.77E+05	4.24E+05	2.26E+05	2.40E+05	2.71E+05	1.81E+05	1.54E+05	2.00E+05	1.03E+06	8.90E+05	6.76E+05	5.69E+05	1.52E+05	7.33E+05
D-Glucono-1-5-lactone 6-phosphate	2.70E+05	6.35E+04	1.11E+04	1.53E+05	9.50E+04	1.50E+05	4.74E+04	5.57E+04	1.79E+05	3.77E+04	1.13E+04	2.34E+04	4.34E+04	3.14E+04	5.25E+04	4.20E+04
6-Phospho-D-gluconate	4.61E+05	4.16E+05	2.00E+05	4.03E+05	2.45E+05	2.53E+05	2.06E+05	3.04E+05	1.65E+05	1.82E+05	2.45E+05	1.36E+05	2.28E+05	4.05E+05	1.83E+05	3.28E+05
D-Erythrose 4-phosphate	4.11E+06	1.38E+06	9.07E+05	2.34E+06	4.73E+05	1.35E+06	8.24E+05	1.11E+06	1.33E+06	7.26E+05	7.60E+05	4.71E+05	1.08E+06	3.20E+05	4.03E+05	3.97E+05
Sedoheptulose 7-phosphate	3.99E+05	2.76E+05	4.59E+05	6.06E+05	8.13E+04	1.10E+05	7.91E+04	2.39E+04	7.83E+04	9.32E+04	1.61E+06	1.42E+06	1.13E+06	1.57E+06	1.53E+06	1.29E+06
Pentose phosphates (isobars)	8.41E+06	8.89E+06	1.19E+07	9.20E+06	5.44E+06	7.57E+06	8.02E+06	4.83E+06	4.63E+06	5.54E+06	6.08E+06	7.36E+06	1.01E+07	6.91E+06	8.67E+06	8.25E+06
gamma-L-Glutamyl-L-cysteine	1.61E+04	4.70E+03	4.44E+04	4.02E+03	1.96E+03	3.91E+03	1.53E+04	7.14E+03	4.40E+03	2.91E+03	1.84E+05	1.25E+05	7.89E+04	8.72E+04	1.26E+05	6.10E+04
5-L-Glutamyl-taurine	0.00E+00	3.86E+04	6.65E+04	1.08E+05	1.92E+04	2.83E+04	2.38E+04	0.00E+00	2.60E+04	5.14E+04	9.60E+04	4.30E+04	5.43E+04	2.01E+04	6.20E+04	4.41E+04
Dimethylglycine	3.89E+03	4.82E+04	2.47E+05	3.63E+05	1.76E+05	5.22E+04	1.15E+05	1.04E+05	3.77E+04	8.34E+04	3.12E+05	3.58E+05	2.40E+05	2.06E+05	8.88E+04	1.93E+05
3-Phosphonooxypyruvate	8.68E+04	1.38E+04	3.49E+04	2.77E+04	2.83E+04	5.85E+04	6.96E+04	1.96E+04	2.31E+04	9.95E+03	6.78E+04	3.38E+04	2.48E+04	1.50E+04	2.31E+04	5.26E+04
Carbamoyl phosphate	5.27E+04	3.51E+04	3.76E+04	3.54E+04	3.21E+04	3.46E+04	3.18E+04	4.61E+04	2.64E+04	3.61E+04	4.23E+04	4.59E+04	4.23E+04	3.84E+04	2.98E+04	4.92E+04
3-Hydroxyisobutyrate	1.01E+05	1.56E+06	7.99E+06	1.13E+06	2.36E+06	1.46E+06	6.54E+05	8.34E+05	9.44E+05	6.91E+05	2.09E+06	4.23E+06	5.80E+05	2.46E+06	1.23E+06	5.82E+05
N-Acetylneuraminate	5.33E+05	1.99E+05	7.83E+05	5.98E+05	2.87E+05	3.90E+05	3.13E+05	3.19E+05	2.31E+05	1.98E+05	1.00E+06	7.35E+05	6.68E+05	7.61E+05	8.88E+05	8.53E+05
N-Glycoloyl-neuraminate	6.69E+05	7.42E+05	1.83E+06	1.01E+06	1.60E+05	1.92E+05	2.55E+05	1.84E+05	2.25E+05	6.89E+04	1.59E+06	2.01E+06	1.68E+06	7.95E+05	1.09E+06	9.57E+05
alpha-D-Glucosamine 1-phosphate	1.56E+05	1.45E+05	8.96E+04	1.97E+05	3.47E+04	6.60E+04	4.79E+04	3.43E+04	5.89E+04	1.18E+04	1.78E+05	1.71E+05	1.74E+05	1.16E+05	1.82E+05	1.24E+05
D-Glucoronate	1.75E+05	1.05E+05	2.64E+05	2.14E+05	0.00E+00	3.80E+03	3.73E+03	0.00E+00	0.00E+00	0.00E+00	1.21E+05	2.31E+05	3.16E+05	1.61E+05	1.84E+05	1.42E+05
UDP-D-glucuronate	3.72E+05	2.20E+05	2.56E+05	3.00E+05	4.43E+04	7.58E+04	1.34E+05	5.98E+04	6.00E+04	6.31E+04	3.58E+05	4.55E+05	4.85E+05	2.35E+05	2.84E+05	2.70E+05
UDP-N-acetyl-D-glucosamine	1.68E+06	1.43E+06	2.14E+06	2.20E+06	7.25E+05	1.14E+06	1.12E+06	4.49E+05	5.68E+05	5.29E+05	2.07E+06	3.38E+06	2.74E+06	1.58E+06	1.14E+06	1.81E+06
N-acetyl-D-glucosamine	1.69E+04	1.08E+04	6.57E+04	6.24E+04	3.19E+03	3.82E+03	1.39E+04	3.00E+03	3.06E+03	5.83E+03	1.27E+04	2.98E+04	8.96E+03	3.65E+04	2.70E+04	3.93E+04
CMP-N-acetylneuraminate	3.87E+05	4.44E+05	4.22E+05	5.31E+05	2.76E+05	2.73E+05	3.12E+05	1.58E+05	2.01E+05	1.95E+05	5.56E+05	6.13E+05	5.07E+05	6.07E+05	4.06E+05	6.65E+05
Homocarnosine	8.16E+06	8.97E+06	2.99E+06	4.29E+06	8.72E+06	8.85E+06	8.60E+06	8.46E+06	5.32E+06	8.51E+06	1.27E+04	5.05E+03	1.07E+05	3.31E+03	6.03E+03	1.29E+03
Creatine	6.70E+07	6.78E+07	4.37E+07	5.71E+07	6.05E+07	5.23E+07	5.16E+07	4.71E+07	6.13E+07	6.43E+07	1.42E+06	1.15E+06	4.06E+06	7.13E+05	8.15E+05	5.49E+05
Creatinine	7.07E+05	1.02E+06	7.32E+05	9.69E+05	8.80E+05	6.72E+05	9.61E+05	8.62E+05	1.11E+06	1.05E+06	6.16E+04	6.11E+04	8.25E+04	3.77E+04	9.90E+04	6.77E+04
Pantothenate	2.50E+06	9.10E+05	4.04E+06	2.07E+06	1.78E+06	1.58E+06	2.56E+06	3.36E+06	2.42E+06	3.21E+06	1.04E+06	1.68E+06	9.96E+05	5.27E+05	6.95E+05	6.56E+05
Pantetheine 4--phosphate	4.96E+05	1.24E+05	7.39E+05	4.15E+05	3.42E+05	3.35E+05	4.00E+05	3.87E+05	2.58E+05	4.21E+05	7.73E+04	1.57E+05	1.22E+05	5.11E+04	1.03E+05	1.33E+05
Pantetheine	6.94E+04	2.77E+04	2.36E+05	1.83E+05	6.17E+04	7.82E+04	7.48E+04	4.92E+04	6.03E+04	5.06E+04	3.21E+04	3.91E+04	3.99E+04	4.25E+04	3.43E+04	2.99E+04
5-Hydroxyindoleacetate	4.54E+04	1.58E+04	8.69E+04	3.53E+04	4.74E+04	3.10E+04	2.98E+04	2.53E+04	1.92E+04	3.55E+04	3.47E+04	1.15E+05	5.31E+04	1.43E+05	2.42E+05	4.22E+05
3-Methyldioxyindole	5.69E+03	8.73E+03	1.35E+04	3.28E+03	2.15E+03	2.10E+03	3.10E+03	2.24E+03	1.38E+03	6.15E+03	8.11E+03	6.78E+03	2.58E+04	1.86E+04	3.68E+04	3.36E+04
Kynurenic acid	4.15E+03	1.12E+03	1.89E+03	1.13E+03	2.23E+03	5.49E+03	2.00E+03	3.68E+03	4.23E+03	1.85E+03	1.80E+03	1.55E+03	1.34E+03	4.93E+04	5.35E+04	1.42E+05
Quinolinic acid	1.36E+05	1.09E+05	1.74E+05	1.41E+05	5.96E+04	1.32E+05	1.56E+05	2.79E+04	1.16E+05	1.66E+05	2.02E+05	1.20E+05	1.08E+05	1.72E+05	1.25E+05	1.33E+05
Anthranilate	2.09E+04	1.63E+04	1.10E+04	1.64E+04	7.97E+03	1.55E+04	1.37E+04	1.60E+04	1.50E+04	1.19E+04	1.44E+04	2.11E+04	1.70E+04	1.91E+04	3.90E+04	3.02E+04
Glycerol 3-phosphate	1.99E+07	2.61E+07	1.13E+06	1.31E+06	4.83E+05	3.30E+06	1.26E+06	6.91E+06	1.39E+07	1.11E+06	2.20E+06	1.08E+06	2.05E+06	6.74E+05	9.70E+05	1.15E+06
Phosphoethanolamine	4.06E+06	1.86E+06	3.42E+06	4.85E+06	6.21E+05	1.26E+06	1.18E+06	7.32E+05	7.24E+05	7.88E+05	2.67E+07	1.97E+07	2.22E+07	1.32E+07	1.67E+07	1.59E+07
CDP-ethanolamine	2.31E+05	2.98E+05	1.69E+05	4.30E+05	1.13E+05	2.08E+05	1.29E+05	1.30E+05	1.05E+05	9.78E+04	7.07E+05	7.41E+05	5.35E+05	4.03E+05	5.09E+05	4.54E+05
Phosphodimethyl-ethanolamine	4.32E+05	1.81E+05	7.13E+05	7.28E+05	3.92E+04	3.29E+05	2.89E+05	1.67E+05	1.44E+05	1.64E+05	4.36E+06	1.70E+06	3.41E+06	3.25E+06	3.72E+06	3.49E+06
Serine-Phosphoethanolamine	8.28E+04	1.13E+05	9.06E+04	7.45E+04	1.03E+05	6.25E+04	6.09E+04	8.12E+04	6.79E+04	1.14E+05	8.92E+04	1.21E+05	1.25E+05	1.66E+05	1.00E+05	1.30E+05
Acetylcholine	0.00E+00	4.49E+02	1.27E+03	1.54E+03	4.80E+02	0.00E+00	0.00E+00	5.35E+02	0.00E+00	0.00E+00	9.21E+02	0.00E+00	0.00E+00	1.96E+03	1.12E+03	3.51E+03
Acetoacetate	5.42E+04	1.49E+05	9.98E+05	5.99E+05	6.25E+05	7.47E+05	5.92E+05	1.76E+05	4.41E+05	3.72E+05	3.62E+05	3.70E+05	3.31E+05	3.16E+05	7.85E+05	5.04E+05
Pentanoate	7.95E+04	5.68E+04	9.06E+04	8.84E+04	4.12E+04	9.38E+04	6.04E+04	5.56E+04	5.23E+04	1.04E+05	9.18E+04	7.34E+04	1.04E+05	1.09E+05	1.06E+05	9.94E+04
Hexanoic acid	1.61E+06	5.00E+05	6.55E+05	5.54E+05	5.53E+05	2.55E+05	4.07E+05	3.58E+05	3.10E+05	5.82E+05	4.14E+05	5.67E+05	4.96E+05	4.90E+05	5.37E+05	4.35E+05
Octanoic acid	8.80E+05	2.14E+05	3.77E+05	3.06E+05	2.35E+05	1.94E+05	2.28E+05	2.39E+05	1.96E+05	3.57E+05	3.75E+05	4.18E+05	2.45E+05	3.79E+05	5.09E+05	3.81E+05
Nonanoic acid	8.98E+05	6.39E+05	4.80E+05	2.76E+05	5.15E+05	4.20E+05	8.36E+05	3.66E+05	1.12E+06	6.05E+05	4.58E+05	6.21E+05	3.18E+05	6.33E+05	7.62E+05	5.27E+05
Decanoic acid	4.34E+05	5.03E+05	4.14E+05	3.41E+05	5.57E+05	4.11E+05	2.48E+05	4.39E+05	4.06E+05	4.84E+05	3.79E+05	7.40E+05	4.32E+05	7.89E+05	4.95E+05	5.49E+05
Dodecanoic acid	2.78E+05	3.52E+05	3.05E+05	2.06E+05	2.35E+05	4.13E+05	3.02E+05	2.43E+05	1.78E+05	1.80E+05	1.72E+05	2.51E+05	2.05E+05	1.77E+05	1.85E+05	4.04E+05
Tetradecanoic acid	1.34E+06	8.51E+05	1.04E+06	8.95E+05	5.13E+05	6.71E+05	5.69E+05	6.99E+05	5.42E+05	9.50E+05	1.00E+06	4.94E+05	1.08E+06	1.00E+06	6.17E+05	1.49E+06
Hexadecanoic acid	2.16E+07	1.21E+07	1.03E+07	8.12E+06	7.87E+06	6.99E+06	7.53E+06	6.66E+06	6.39E+06	1.01E+07	1.24E+07	6.20E+06	1.20E+07	1.28E+07	1.58E+07	1.03E+07
Octadecanoic acid	6.56E+06	5.62E+06	3.87E+06	2.54E+06	2.62E+06	3.43E+06	1.98E+06	3.33E+06	1.99E+06	1.40E+06	3.75E+06	3.57E+06	3.94E+06	6.18E+06	4.58E+06	4.38E+06
Tetradecenoic acid	8.41E+04	6.01E+04	6.17E+04	5.93E+04	5.28E+04	4.33E+04	6.06E+04	3.77E+04	5.71E+04	8.66E+04	4.79E+04	3.59E+04	6.12E+04	4.36E+04	7.71E+04	4.88E+04
Hexadecenoic acid	1.04E+06	6.37E+05	1.90E+06	8.75E+05	9.12E+05	6.70E+05	2.19E+06	5.97E+05	7.91E+05	9.19E+05	5.32E+05	6.60E+05	5.76E+05	5.55E+05	1.20E+06	1.08E+06
Octadecenoic acid	3.47E+06	3.68E+06	1.18E+07	5.73E+06	2.65E+06	3.45E+06	4.91E+06	1.94E+06	3.34E+06	3.64E+06	4.17E+06	5.31E+06	3.22E+06	3.05E+06	3.37E+06	4.30E+06
Octadecadienoic acid	4.80E+06	2.70E+06	1.28E+07	4.65E+06	3.86E+06	5.80E+06	7.75E+06	3.15E+06	3.89E+06	7.94E+06	3.30E+06	3.29E+06	2.50E+06	3.07E+06	5.27E+06	4.12E+06
Octadecatrienoic acid	4.17E+05	1.72E+05	4.55E+05	3.02E+05	4.61E+05	6.43E+05	3.89E+05	4.78E+05	6.76E+05	2.27E+05	2.12E+05	1.13E+05	7.75E+04	2.17E+05	2.32E+05	3.91E+05
Eicosatetraenoic acid	4.07E+06	1.22E+06	2.96E+06	3.06E+06	2.47E+06	2.59E+06	1.89E+06	8.55E+05	8.60E+05	1.41E+06	7.26E+06	2.47E+06	4.56E+06	4.50E+06	3.54E+06	5.87E+06
Eicosapentaenoic acid	2.34E+05	1.06E+05	1.57E+05	1.81E+05	5.47E+05	2.11E+05	2.96E+05	1.56E+05	6.26E+05	1.84E+05	2.28E+05	9.48E+04	1.13E+05	2.22E+05	2.86E+05	3.73E+05
Docosahexaenoic acid	1.43E+06	2.57E+05	1.12E+06	7.97E+05	9.18E+05	1.06E+06	1.86E+06	4.78E+05	1.15E+06	8.49E+05	1.86E+06	9.89E+05	9.91E+05	6.77E+05	1.74E+06	8.04E+05
(8Z-11Z-14Z)-Icosatrienoic acid	2.98E+05	7.22E+04	2.70E+05	2.19E+05	1.35E+05	1.45E+05	1.97E+05	1.19E+05	1.43E+05	1.05E+05	4.74E+05	2.72E+05	3.31E+05	5.85E+05	3.12E+05	4.63E+05
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	3.15E+05	1.21E+05	3.25E+05	3.27E+05	4.10E+05	8.31E+05	7.44E+05	2.27E+05	4.75E+05	3.64E+05	5.22E+05	5.05E+05	1.29E+05	4.10E+05	5.66E+05	4.22E+05
alhpa-tocopheronolactone	4.23E+04	3.96E+04	3.59E+04	2.10E+04	1.70E+04	4.02E+04	8.16E+04	2.44E+04	3.69E+04	3.57E+04	4.66E+04	2.11E+04	2.15E+04	1.91E+04	4.66E+04	2.40E+04
dihydroxy-octadecanoic acid	9.50E+04	7.69E+04	5.67E+04	3.29E+04	3.96E+04	2.55E+04	2.86E+04	3.19E+04	3.35E+04	4.95E+04	6.50E+04	4.25E+04	6.83E+04	5.23E+04	9.51E+04	5.57E+04
Indole-5-6-quinone	1.12E+05	1.36E+05	1.11E+05	9.17E+04	1.61E+05	9.42E+04	1.15E+05	8.65E+04	9.92E+04	1.84E+05	1.43E+05	1.20E+05	1.32E+05	1.53E+05	1.08E+05	1.15E+05
Homovanillate	2.31E+05	1.12E+05	1.39E+05	1.05E+05	7.80E+04	9.48E+04	1.37E+05	7.21E+04	7.14E+04	1.07E+05	5.77E+04	5.54E+04	3.09E+04	1.91E+04	3.35E+04	1.88E+04
4-Hydroxyphenylacetate	6.95E+05	8.01E+05	9.53E+05	1.53E+06	3.44E+05	4.95E+05	3.48E+05	3.54E+05	3.69E+05	4.49E+05	5.71E+05	3.53E+05	4.10E+05	4.50E+05	4.91E+05	5.80E+05
3-Fumarylpyruvate	3.78E+04	4.89E+04	5.14E+04	4.52E+04	4.81E+04	2.34E+04	1.83E+04	2.82E+04	1.50E+04	5.05E+04	1.87E+04	3.35E+04	4.98E+04	4.62E+04	5.02E+04	4.52E+04
CerP	2.34E+03	2.19E+03	2.36E+03	8.93E+03	1.15E+03	2.00E+03	1.19E+04	1.70E+03	1.40E+03	1.05E+04	4.06E+03	2.72E+03	9.72E+03	0.00E+00	1.56E+04	2.07E+04
Taurocholate	1.09E+05	1.44E+05	5.68E+04	2.39E+04	3.52E+03	1.82E+05	5.45E+04	5.12E+03	1.30E+05	2.66E+04	9.52E+04	2.32E+04	2.85E+04	5.22E+04	1.33E+06	4.53E+04
Taurochenodeoxycholate/Tauroursodeoxycholate	2.56E+04	1.35E+04	2.38E+03	0.00E+00	0.00E+00	9.13E+03	7.65E+03	0.00E+00	2.42E+03	4.59E+03	1.32E+04	0.00E+00	0.00E+00	0.00E+00	6.70E+04	1.09E+04
HODE	7.41E+04	2.18E+04	2.12E+05	6.89E+04	1.65E+04	1.47E+05	4.56E+04	1.25E+04	5.59E+04	2.15E+04	2.83E+05	1.67E+05	9.95E+04	2.42E+05	2.51E+05	4.17E+05
HETE	2.32E+04	2.78E+04	2.11E+05	2.92E+04	6.11E+03	8.99E+04	1.95E+04	1.22E+03	1.01E+04	1.10E+03	2.12E+05	3.73E+05	4.67E+05	7.01E+05	1.17E+06	1.71E+06
Prostaglandin A2/B2	2.83E+04	2.43E+04	1.75E+04	4.11E+04	1.38E+04	8.18E+03	1.22E+04	2.21E+04	1.61E+04	1.28E+04	8.62E+04	4.90E+04	2.78E+04	2.03E+04	4.58E+04	4.81E+04
Prostaglandin D2/Thromboxane A2 (isobars)	1.75E+05	7.25E+04	1.12E+05	3.67E+05	4.85E+04	9.81E+04	6.93E+04	8.45E+04	7.73E+04	5.69E+04	1.30E+06	7.66E+05	7.25E+05	5.78E+05	1.28E+06	1.39E+06
Prostaglandin F2alpha/beta/D1 (isobars)	1.15E+04	4.06E+03	1.84E+04	2.35E+04	2.59E+03	7.23E+03	5.81E+03	2.93E+03	1.35E+03	5.97E+02	3.71E+05	1.94E+05	1.49E+05	1.73E+05	3.09E+05	2.78E+05
Prostaglandin G2	5.79E+04	6.16E+04	6.79E+04	4.26E+04	4.03E+04	5.33E+04	5.49E+04	3.54E+04	3.70E+04	5.47E+04	9.36E+04	4.25E+04	7.75E+04	4.37E+04	7.41E+04	4.31E+04
Thromboxane B2	2.56E+04	9.93E+03	9.53E+04	5.17E+04	1.04E+04	3.79E+04	5.15E+04	2.02E+03	2.92E+03	2.12E+03	1.49E+06	1.17E+06	9.54E+05	1.18E+06	9.93E+05	1.15E+06
Leukotriene A4	7.72E+02	8.55E+02	9.65E+03	1.56E+03	0.00E+00	4.18E+03	2.22E+03	0.00E+00	0.00E+00	0.00E+00	1.16E+04	1.57E+04	1.19E+04	9.37E+04	1.48E+05	1.00E+05
Cholesterol sulfate	4.84E+05	1.08E+05	1.16E+05	3.33E+05	5.63E+04	1.19E+05	1.07E+05	1.06E+05	6.99E+04	6.88E+04	1.31E+06	6.21E+05	9.85E+05	8.27E+05	4.59E+05	5.13E+05
Mevalonate-P	3.93E+03	0.00E+00	3.92E+03	0.00E+00	7.63E+03	1.33E+04	1.36E+04	9.56E+02	1.70E+04	4.95E+03	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00
Mevalonate-PP	0.00E+00	5.83E+03	1.04E+04	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	0.00E+00	3.28E+04	9.82E+03	9.74E+03	1.56E+04	4.20E+03	2.44E+04
Sphingosine 1-phosphate	1.43E+04	7.63E+03	1.98E+04	1.27E+04	1.95E+03	1.05E+04	2.22E+04	7.26E+03	1.29E+04	0.00E+00	1.19E+04	1.26E+04	9.61E+03	2.54E+03	7.43E+03	9.19E+03
Sphinganine 1-phosphate	2.03E+04	2.11E+04	1.15E+04	8.05E+03	5.75E+03	1.24E+04	2.04E+04	1.52E+04	1.55E+04	3.93E+03	1.38E+04	8.28E+03	1.08E+04	3.43E+04	1.80E+04	1.74E+04
N-Acetyl-L-leucine	5.33E+04	1.96E+04	3.93E+04	1.32E+04	1.42E+04	2.09E+04	1.46E+04	8.46E+03	1.24E+04	1.55E+04	4.77E+04	2.90E+04	6.71E+03	2.80E+04	2.60E+04	1.75E+04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
ATP	C00002	505.988586	0.586
ADP	C00008	426.0224	0.601
GTP	C00044	521.98291	0.546
GDP	C00035	442.017059	0.579
CTP	C00063	481.977997	0.567
CDP	C00112	402.009918	0.594
UTP	C00075	482.961212	0.554
UDP	C00015	402.997772	0.625
ITP	C00081	506.969635	0.571
IDP	C00104	427.006012	0.567
3',5'-Cyclic AMP	C00575	328.045349	1.073
2',3'-Cyclic CMP	C02354	304.036194	1.851
5'-Phosphoribosyl-N-formylglycinamide	C04376	313.044403	0.638
Pyridoxamine 5'-phosphate	C00647	247.048187	0.623
Adenylosuccinic acid	C03794	462.066986	0.543
UDP-glucose	C00029	565.047668	0.56
ADP-D-ribose	C01882	558.064392	0.607
Flavin mononucleotide	C00061	455.098724	1.721
FAD	C00016	784.149963	1.702
FADH2	C01352	786.155518	1.702
NADP+	C00006	743.071655	0.56
NAD+	C00003	663.10498	0.675
Phosphate	C00009	96.968307	0.835
Diphosphate	C00013	176.93486	0.609
D-Glucose	C00031	179.055237	0.661
D-Hexose-phosphate	C02965	259.022369	0.583
D-Fructose 1-6-bisphosphate	C00354	338.988861	0.557
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.98941	0.597
1-3-Bisphosphoglycerate	C00236	264.951996	0.559
2/3-Phospho-D-glycerate	C00631	184.984833	0.559
Phosphoenolpyruvate	C00074	166.974258	0.599
Pyruvate	C00022	87.007233	0.652
Lactate	C01432	89.022903	0.642
Maltose/Sucrose	C00208	341.109039	0.673
Maltotriose	C01835	503.161682	0.668
Mannitol/Sorbitol/Glucitol/Iditol	C00392	181.07048	0.664
D-Ribose	C00121	149.044846	0.654
D-Rhamnose	C01684	163.060669	0.672
D-Arabitol/Xylitol/Ribitol	C01904	151.060211	0.721
cis-Aconitate	C00417	173.008347	0.609
Citrate	C00158	191.018982	0.585
2-Oxoglutarate	C00026	145.013214	0.615
2-Oxoglutaramate	C00940	144.028976	0.608
Succinate	C00042	117.017868	0.568
Fumarate	C00122	115.002464	0.576
Malate	C00149	133.012909	0.554
Oxaloacetate	C00036	130.999863	0.582
2-Hydroxyglutarate	C02630	147.028946	0.549
Itaconate	C00490	129.018021	0.734
D-Glucono-1-5-lactone 6-phosphate	C01236	257.006653	0.591
6-Phospho-D-gluconate	C00345	275.017181	0.551
D-Erythrose 4-phosphate	C00279	199.000565	0.629
Sedoheptulose 7-phosphate	C05382	289.033112	0.581
Pentose phosphates (isobars)	C00199	229.01152	0.589
gamma-L-Glutamyl-L-cysteine	C00669	249.056198	0.689
5-L-Glutamyl-taurine	C05844	253.049911	0.613
Dimethylglycine	C01026	102.054604	0.598
3-Phosphonooxypyruvate	C03232	182.969421	0.69
Carbamoyl phosphate	C00169	139.97435	3.921
3-Hydroxyisobutyrate	C01188	103.038582	0.65
N-Acetylneuraminate	C00270	308.098816	0.628
N-Glycoloyl-neuraminate	C03410	324.093658	0.611
alpha-D-Glucosamine 1-phosphate	C06156	258.0383	0.608
D-Glucoronate	C00191	193.034668	0.617
UDP-D-glucuronate	C00167	579.027039	0.534
UDP-N-acetyl-D-glucosamine	C00043	606.074402	0.561
N-acetyl-D-glucosamine	C00140	220.082367	0.683
CMP-N-acetylneuraminate	C00128	613.140015	0.559
Homocarnosine	C00884	239.114761	0.766
Creatine	C00300	130.060822	0.672
Creatinine	C00791	112.050255	0.779
Pantothenate	C00864	218.103012	0.736
Pantetheine 4--phosphate	C01134	357.089264	0.716
Pantetheine	C00831	277.122437	1.772
5-Hydroxyindoleacetate	C05635	190.051895	0.738
3-Methyldioxyindole	C05834	162.054672	1.983
Kynurenic acid	C01717	188.034637	1.777
Quinolinic acid	C03722	166.015701	0.657
Anthranilate	C00108	136.039124	1.841
Glycerol 3-phosphate	C00093	171.005417	0.593
Phosphoethanolamine	C00346	140.01059	0.621
CDP-ethanolamine	C00570	445.052887	0.609
Phosphodimethyl-ethanolamine	C13482	168.041885	0.627
Serine-Phosphoethanolamine	C03872	227.041336	1.791
Acetylcholine	C01996	145.110779	2.03
Acetoacetate	C00164	101.022949	0.652
Pentanoate	C00803	101.059326	1.122
Hexanoic acid	C01585	115.07505	1.811
Octanoic acid	C06423	143.106522	2.065
Nonanoic acid	C01601	157.122269	2.151
Decanoic acid	C01571	171.138092	2.24
Dodecanoic acid	C02679	199.169678	2.424
Tetradecanoic acid	C06424	227.201263	2.687
Hexadecanoic acid	C00249	255.232895	3.061
Octadecanoic acid	C01530	283.264435	3.625
Tetradecenoic acid	C08322	225.185593	2.481
Hexadecenoic acid	C08362	253.217194	2.731
Octadecenoic acid	C00712	281.248718	3.103
Octadecadienoic acid	C01595	279.232941	2.788
Octadecatrienoic acid	C06427	277.217255	2.584
Eicosatetraenoic acid	C00219	303.233032	2.691
Eicosapentaenoic acid	C06428	301.217316	2.517
Docosahexaenoic acid	C06429	327.233032	2.596
(8Z-11Z-14Z)-Icosatrienoic acid	C03242	305.248749	2.866
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid	C16513	329.24884	2.717
alhpa-tocopheronolactone	LMPR02020063	277.145508	2.013
dihydroxy-octadecanoic acid	LMFA01050198	315.25412	3.081
Indole-5-6-quinone	C05579	146.023575	1.858
Homovanillate	C05582	181.049881	0.709
4-Hydroxyphenylacetate	C00642	151.038986	1.933
3-Fumarylpyruvate	C02514	185.010498	3.611
CerP	C02960	405.229248	1.984
Taurocholate	C05122	514.284363	1.803
Taurochenodeoxycholate/Tauroursodeoxycholate	C05465	498.289307	1.824
HODE	C14762	295.227844	2.27
HETE	C04805	319.227905	2.293
Prostaglandin A2/B2	C05953	333.20993	1.877
Prostaglandin D2/Thromboxane A2 (isobars)	C00696	351.219177	1.977
Prostaglandin F2alpha/beta/D1 (isobars)	C00639	353.233246	1.937
Prostaglandin G2	C05956	367.21463	2.034
Thromboxane B2	C05963	369.228333	1.842
Leukotriene A4	C00909	317.212463	2.189
Cholesterol sulfate	C18043	465.305969	2.118
Mevalonate-P	C01107	227.032257	0.608
Mevalonate-PP	C01143	307.001862	0.678
Sphingosine 1-phosphate	C06124	378.239502	3.11
Sphinganine 1-phosphate	C01120	380.25531	3.638
N-Acetyl-L-leucine	C02710	172.097046	1.717
METABOLITES_END
#END